5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde

C13H15BrO2 — CID 114472688

IUPAC5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
SMILESC=C(C)CCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C13H15BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-8H,1,4-5H2,2-3H3
InChIKeyVHGGNYOMULCDSW-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.92
Rot. Bonds5

About 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde

5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde (PubChem CID 114472688) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
PubChem CID114472688
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde
SMILESC=C(C)CCOc1c(C)cc(Br)cc1C=O
InChIInChI=1S/C13H15BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-8H,1,4-5H2,2-3H3
InChIKeyVHGGNYOMULCDSW-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(3-hydroxypropoxy)-3-methylbenzaldehyde
CID 112620620
4-(4-bromo-2-formyl-6-methylphenoxy)-N-methylbutanamide
CID 112620752
5-bromo-3-methyl-2-(3-methylbutoxy)benzaldehyde
CID 112620578
5-bromo-2-but-3-ynoxy-3-methylbenzaldehyde
CID 112620590
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
5-bromo-2-[(E)-but-2-enoxy]-3-methylbenzaldehyde
CID 112620685
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
2-[2-(4-bromo-2-formyl-6-methylphenoxy)ethoxy]propanenitrile
CID 114266287
5-bromo-3-methyl-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 112620733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde?
The IUPAC name of 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde (CID 114472688) is 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde.
What is the SMILES notation for 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde?
The canonical SMILES for 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde is C=C(C)CCOc1c(C)cc(Br)cc1C=O.
What is the InChIKey of 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde?
The InChIKey is VHGGNYOMULCDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-9(2)4-5-16-13-10(3)6-12(14)7-11(13)8-15/h6-8H,1,4-5H2,2-3H3.
What are the key properties of 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde?
5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde has a molecular weight of 283.17 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(3-methylbut-3-enoxy)benzaldehyde is sourced from PubChem (CID 114472688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).